4-methyl-2-(oxan-4-ylsulfanyl)benzonitrile

C13H15NOS — CID 55211570

IUPAC4-methyl-2-(oxan-4-ylsulfanyl)benzonitrile
SMILESCc1ccc(C#N)c(SC2CCOCC2)c1
InChIInChI=1S/C13H15NOS/c1-10-2-3-11(9-14)13(8-10)16-12-4-6-15-7-5-12/h2-3,8,12H,4-7H2,1H3
InChIKeyIYDBDVBTRZOYDG-UHFFFAOYSA-N
MW233.34 g/mol
LogP3.14
Rot. Bonds2

About 4-methyl-2-(oxan-4-ylsulfanyl)benzonitrile

4-methyl-2-(oxan-4-ylsulfanyl)benzonitrile (PubChem CID 55211570) has the molecular formula C13H15NOS and a molecular weight of 233.34 g/mol. Its IUPAC name is 4-methyl-2-(oxan-4-ylsulfanyl)benzonitrile.

Molecular Properties

Compound Name4-methyl-2-(oxan-4-ylsulfanyl)benzonitrile
PubChem CID55211570
Molecular FormulaC13H15NOS
Molecular Weight233.34 g/mol
Exact Mass233.09
IUPAC Name4-methyl-2-(oxan-4-ylsulfanyl)benzonitrile
SMILESCc1ccc(C#N)c(SC2CCOCC2)c1
InChIInChI=1S/C13H15NOS/c1-10-2-3-11(9-14)13(8-10)16-12-4-6-15-7-5-12/h2-3,8,12H,4-7H2,1H3
InChIKeyIYDBDVBTRZOYDG-UHFFFAOYSA-N
XLogP3.14
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-2-(oxan-4-ylamino)benzonitrile
CID 62309333
4-(oxan-4-ylsulfanyl)-2-(trifluoromethyl)benzonitrile
CID 62996609
4-methoxy-2-(oxetan-3-ylsulfanyl)benzonitrile
CID 81302651
5-methyl-2-(3-methylcyclohexyl)sulfanylbenzonitrile
CID 114017354
2-chloro-6-(oxan-4-ylsulfanyl)benzonitrile
CID 62996974
2-(3-hydroxybutan-2-ylsulfanyl)-4-methylbenzonitrile
CID 107770612
2-cyclobutylsulfanylbenzonitrile
CID 117281596
4-methyl-2-(3-methylphenyl)sulfanylbenzonitrile
CID 63538453
4-[methyl(oxan-4-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 43611169
2-methyl-4-(oxan-4-ylamino)benzonitrile
CID 81273340
4-methyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzonitrile
CID 62301626
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-methylbenzonitrile
CID 62305307

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(oxan-4-ylsulfanyl)benzonitrile?
The IUPAC name of 4-methyl-2-(oxan-4-ylsulfanyl)benzonitrile (CID 55211570) is 4-methyl-2-(oxan-4-ylsulfanyl)benzonitrile.
What is the SMILES notation for 4-methyl-2-(oxan-4-ylsulfanyl)benzonitrile?
The canonical SMILES for 4-methyl-2-(oxan-4-ylsulfanyl)benzonitrile is Cc1ccc(C#N)c(SC2CCOCC2)c1.
What is the InChIKey of 4-methyl-2-(oxan-4-ylsulfanyl)benzonitrile?
The InChIKey is IYDBDVBTRZOYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NOS/c1-10-2-3-11(9-14)13(8-10)16-12-4-6-15-7-5-12/h2-3,8,12H,4-7H2,1H3.
What are the key properties of 4-methyl-2-(oxan-4-ylsulfanyl)benzonitrile?
4-methyl-2-(oxan-4-ylsulfanyl)benzonitrile has a molecular weight of 233.34 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(oxan-4-ylsulfanyl)benzonitrile is sourced from PubChem (CID 55211570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).